GENERAL INFO

Title: 000202670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -609.249424831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2473 -0.6010 2.1263 6.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5230 -71.9781 -78.5416 1.0658 4.4666 0.9930

JOB |

Energies

Energy Value Units
SCF Done: -609.249425409 Eh
Zero-point correction 0.199720 Eh
Thermal correction to Energy 0.212451 Eh
Thermal correction to Enthalpy 0.213395 Eh
Thermal correction to Gibbs Free Energy 0.159794 Eh
Sum of electronic and zero-point Energies -609.049705 Eh
Sum of electronic and thermal Energies -609.036974 Eh
Sum of electronic and thermal Enthalpies -609.036030 Eh
Sum of electronic and thermal Free Energies -609.089631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3098 -0.0684 -2.0243 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9511 -71.7433 -78.8354 -0.7470 4.6136 0.0837

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